data_A1B4N
# 
_chem_comp.id                                    A1B4N 
_chem_comp.name                                  "(3S)-1-[(2-methoxypyridin-3-yl)sulfamoyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        314.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4N 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7I60 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1B4N N1  N1  N 0 1 N N N N N N 26.433 12.292 8.821  1.641  1.307  -0.530 N1  A1B4N 1  
A1B4N N3  N2  N 0 1 N N N N N N 23.799 13.813 15.042 -4.805 -1.983 0.163  N3  A1B4N 2  
A1B4N C4  C1  C 0 1 Y N N N N N 25.074 10.588 9.931  1.609  -0.936 -1.442 C4  A1B4N 3  
A1B4N C5  C2  C 0 1 Y N N N N N 26.060 10.944 9.020  2.075  -0.024 -0.503 C5  A1B4N 4  
A1B4N C6  C3  C 0 1 N N N N N N 24.522 14.421 9.823  -1.321 1.772  1.338  C6  A1B4N 5  
A1B4N C7  C4  C 0 1 N N N N N N 23.110 14.548 10.374 -2.851 1.772  1.428  C7  A1B4N 6  
A1B4N C8  C5  C 0 1 N N N N N N 23.123 15.088 11.803 -3.358 0.328  1.416  C8  A1B4N 7  
A1B4N C10 C6  C 0 1 N N N N N N 24.122 14.702 14.107 -3.479 -1.758 0.079  C10 A1B4N 8  
A1B4N O3  O1  O 0 1 N N N N N N 24.595 15.816 14.376 -2.711 -2.691 -0.017 O3  A1B4N 9  
A1B4N C9  C7  C 0 1 N N S N N N 24.027 14.210 12.672 -2.951 -0.346 0.104  C9  A1B4N 10 
A1B4N C11 C8  C 0 1 N N N N N N 25.459 14.234 12.145 -1.423 -0.370 -0.002 C11 A1B4N 11 
A1B4N N2  N3  N 0 1 N N N N N N 25.527 13.817 10.730 -0.917 1.001  0.154  N2  A1B4N 12 
A1B4N S   S1  S 0 1 N N N N N N 26.897 13.227 10.107 0.089  1.663  -0.982 S   A1B4N 13 
A1B4N O1  O2  O 0 1 N N N N N N 27.539 12.487 11.145 -0.049 3.073  -0.867 O1  A1B4N 14 
A1B4N O2  O3  O 0 1 N N N N N N 27.570 14.356 9.542  -0.150 0.955  -2.191 O2  A1B4N 15 
A1B4N C1  C9  C 0 1 Y N N N N N 26.714 9.950  8.302  2.981  -0.455 0.467  C1  A1B4N 16 
A1B4N O   O4  O 0 1 N N N N N N 27.570 10.387 7.342  3.445  0.424  1.392  O   A1B4N 17 
A1B4N C   C10 C 0 1 N N N N N N 28.421 9.416  6.713  4.370  -0.080 2.358  C   A1B4N 18 
A1B4N C3  C11 C 0 1 Y N N N N N 24.810 9.242  10.115 2.064  -2.245 -1.373 C3  A1B4N 19 
A1B4N C2  C12 C 0 1 Y N N N N N 25.539 8.329  9.399  2.956  -2.600 -0.382 C2  A1B4N 20 
A1B4N N   N4  N 0 1 Y N N N N N 26.475 8.661  8.490  3.390  -1.711 0.492  N   A1B4N 21 
A1B4N H7  H1  H 0 1 N N N N N N 27.199 12.287 8.178  2.249  2.020  -0.279 H7  A1B4N 22 
A1B4N H14 H2  H 0 1 N N N N N N 23.935 14.032 16.008 -5.145 -2.891 0.147  H14 A1B4N 23 
A1B4N H15 H3  H 0 1 N N N N N N 23.420 12.926 14.779 -5.420 -1.236 0.240  H15 A1B4N 24 
A1B4N H6  H4  H 0 1 N N N N N N 24.528 11.341 10.481 0.907  -0.634 -2.206 H6  A1B4N 25 
A1B4N H8  H5  H 0 1 N N N N N N 24.871 15.430 9.560  -0.961 2.797  1.246  H8  A1B4N 26 
A1B4N H9  H6  H 0 1 N N N N N N 24.474 13.801 8.916  -0.902 1.316  2.234  H9  A1B4N 27 
A1B4N H10 H7  H 0 1 N N N N N N 22.536 15.235 9.736  -3.161 2.259  2.353  H10 A1B4N 28 
A1B4N H11 H8  H 0 1 N N N N N N 22.632 13.557 10.369 -3.266 2.310  0.576  H11 A1B4N 29 
A1B4N H12 H9  H 0 1 N N N N N N 23.505 16.119 11.802 -2.923 -0.217 2.254  H12 A1B4N 30 
A1B4N H13 H10 H 0 1 N N N N N N 22.101 15.076 12.209 -4.444 0.324  1.505  H13 A1B4N 31 
A1B4N H   H11 H 0 1 N N N N N N 23.651 13.176 12.662 -3.366 0.212  -0.736 H   A1B4N 32 
A1B4N H16 H12 H 0 1 N N N N N N 25.855 15.256 12.235 -1.013 -1.003 0.785  H16 A1B4N 33 
A1B4N H17 H13 H 0 1 N N N N N N 26.073 13.549 12.748 -1.130 -0.761 -0.976 H17 A1B4N 34 
A1B4N H2  H14 H 0 1 N N N N N N 29.054 9.913  5.963  5.254  -0.464 1.848  H2  A1B4N 35 
A1B4N H1  H15 H 0 1 N N N N N N 29.058 8.940  7.473  4.661  0.723  3.035  H1  A1B4N 36 
A1B4N H3  H16 H 0 1 N N N N N N 27.803 8.650  6.221  3.901  -0.883 2.926  H3  A1B4N 37 
A1B4N H5  H17 H 0 1 N N N N N N 24.047 8.919  10.807 1.722  -2.980 -2.088 H5  A1B4N 38 
A1B4N H4  H18 H 0 1 N N N N N N 25.351 7.280  9.574  3.312  -3.618 -0.326 H4  A1B4N 39 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1B4N C   O   SING N N 1  
A1B4N O   C1  SING N N 2  
A1B4N C1  N   DOUB Y N 3  
A1B4N N   C2  SING Y N 4  
A1B4N C2  C3  DOUB Y N 5  
A1B4N C3  C4  SING Y N 6  
A1B4N C4  C5  DOUB Y N 7  
A1B4N C1  C5  SING Y N 8  
A1B4N C5  N1  SING N N 9  
A1B4N N1  S   SING N N 10 
A1B4N O1  S   DOUB N N 11 
A1B4N O2  S   DOUB N N 12 
A1B4N S   N2  SING N N 13 
A1B4N N2  C6  SING N N 14 
A1B4N C6  C7  SING N N 15 
A1B4N C7  C8  SING N N 16 
A1B4N C8  C9  SING N N 17 
A1B4N C9  C10 SING N N 18 
A1B4N N3  C10 SING N N 19 
A1B4N C10 O3  DOUB N N 20 
A1B4N C11 C9  SING N N 21 
A1B4N N2  C11 SING N N 22 
A1B4N N1  H7  SING N N 23 
A1B4N N3  H14 SING N N 24 
A1B4N N3  H15 SING N N 25 
A1B4N C4  H6  SING N N 26 
A1B4N C6  H8  SING N N 27 
A1B4N C6  H9  SING N N 28 
A1B4N C7  H10 SING N N 29 
A1B4N C7  H11 SING N N 30 
A1B4N C8  H12 SING N N 31 
A1B4N C8  H13 SING N N 32 
A1B4N C9  H   SING N N 33 
A1B4N C11 H16 SING N N 34 
A1B4N C11 H17 SING N N 35 
A1B4N C   H2  SING N N 36 
A1B4N C   H1  SING N N 37 
A1B4N C   H3  SING N N 38 
A1B4N C3  H5  SING N N 39 
A1B4N C2  H4  SING N N 40 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1B4N SMILES           ACDLabs              14.52   "O=S(=O)(Nc1cccnc1OC)N1CCCC(C1)C(N)=O"                                                                                              
A1B4N InChI            InChI                1.06    "InChI=1S/C12H18N4O4S/c1-20-12-10(5-2-6-14-12)15-21(18,19)16-7-3-4-9(8-16)11(13)17/h2,5-6,9,15H,3-4,7-8H2,1H3,(H2,13,17)/t9-/m0/s1" 
A1B4N InChIKey         InChI                1.06    BWOXLKDHBJDGAX-VIFPVBQESA-N                                                                                                         
A1B4N SMILES_CANONICAL CACTVS               3.385   "COc1ncccc1N[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                       
A1B4N SMILES           CACTVS               3.385   "COc1ncccc1N[S](=O)(=O)N2CCC[CH](C2)C(N)=O"                                                                                         
A1B4N SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccn1)NS(=O)(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                       
A1B4N SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccn1)NS(=O)(=O)N2CCCC(C2)C(=O)N"                                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B4N "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2-methoxypyridin-3-yl)sulfamoyl]piperidine-3-carboxamide"    
A1B4N "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2-methoxypyridin-3-yl)sulfamoyl]piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B4N "Create component" 2025-03-24 RCSB 
A1B4N "Initial release"  2025-04-02 RCSB 
# 
